(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide

C19H23ClN2O4S — CID 143155116

IUPAC(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide
SMILESCCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCc1cc(Cc2ccccc2Cl)cs1
InChIInChI=1S/C19H23ClN2O4S/c1-2-7-21-18(25)16(23)17(24)19(26)22-10-14-9-12(11-27-14)8-13-5-3-4-6-15(13)20/h3-6,9,11,16-17,23-24H,2,7-8,10H2,1H3,(H,21,25)(H,22,26)/t16-,17-/m1/s1
InChIKeyZLRGQYWYAGMRDM-IAGOWNOFSA-N
MW410.92 g/mol
LogP1.86
Rot. Bonds9

About (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide

(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide (PubChem CID 143155116) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide.

Molecular Properties

Compound Name(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide
PubChem CID143155116
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Name(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide
SMILESCCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCc1cc(Cc2ccccc2Cl)cs1
InChIInChI=1S/C19H23ClN2O4S/c1-2-7-21-18(25)16(23)17(24)19(26)22-10-14-9-12(11-27-14)8-13-5-3-4-6-15(13)20/h3-6,9,11,16-17,23-24H,2,7-8,10H2,1H3,(H,21,25)(H,22,26)/t16-,17-/m1/s1
InChIKeyZLRGQYWYAGMRDM-IAGOWNOFSA-N
XLogP1.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine
CID 143155052
2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
CID 143479269
(2R,3R)-N'-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxybutanediamide
CID 70330618
(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-3-(1,3-thiazol-2-yl)propanamide;ethane
CID 143479046
(2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide
CID 143155084
1-N-[(2-chlorophenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130448
2,3-dihydroxy-N,N'-dipropylbutanediamide
CID 13226339
(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100570597
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549818
(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576993
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methyl-2,3-dihydrobenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329803
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide?
The IUPAC name of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide (CID 143155116) is (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide.
What is the SMILES notation for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide?
The canonical SMILES for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide is CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCc1cc(Cc2ccccc2Cl)cs1.
What is the InChIKey of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide?
The InChIKey is ZLRGQYWYAGMRDM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-2-7-21-18(25)16(23)17(24)19(26)22-10-14-9-12(11-27-14)8-13-5-3-4-6-15(13)20/h3-6,9,11,16-17,23-24H,2,7-8,10H2,1H3,(H,21,25)(H,22,26)/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide?
(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide has a molecular weight of 410.92 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide is sourced from PubChem (CID 143155116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).